4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C25H22F12N4O2 — CID 160873758

IUPAC4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCOCCN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.N#Cc1ccc(N(CCO)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H12F6N2O.C12H10F6N2O/c1-22-5-4-21(8-12(14,15)16)10-3-2-9(7-20)11(6-10)13(17,18)19;13-11(14,15)7-20(3-4-21)9-2-1-8(6-19)10(5-9)12(16,17)18/h2-3,6H,4-5,8H2,1H3;1-2,5,21H,3-4,7H2
InChIKeySMCMADIBBPNTSQ-UHFFFAOYSA-N
MW638.45 g/mol
LogP6.53
Rot. Bonds9

About 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 160873758) has the molecular formula C25H22F12N4O2 and a molecular weight of 638.45 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID160873758
Molecular FormulaC25H22F12N4O2
Molecular Weight638.45 g/mol
Exact Mass638.16
IUPAC Name4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCOCCN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.N#Cc1ccc(N(CCO)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H12F6N2O.C12H10F6N2O/c1-22-5-4-21(8-12(14,15)16)10-3-2-9(7-20)11(6-10)13(17,18)19;13-11(14,15)7-20(3-4-21)9-2-1-8(6-19)10(5-9)12(16,17)18/h2-3,6H,4-5,8H2,1H3;1-2,5,21H,3-4,7H2
InChIKeySMCMADIBBPNTSQ-UHFFFAOYSA-N
XLogP6.53
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.45
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile
CID 107479609
4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11718980
4-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87471181
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86623735
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[[5-(hydroxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632191
[3-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylamino]-3-oxopropyl] N-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate
CID 90897041
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide
CID 143366948
5-[2-methoxyethyl(prop-2-enyl)amino]-2-(trifluoromethyl)benzonitrile
CID 103339028
methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
CID 11772599

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 160873758) is 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is COCCN(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.N#Cc1ccc(N(CCO)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SMCMADIBBPNTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6N2O.C12H10F6N2O/c1-22-5-4-21(8-12(14,15)16)10-3-2-9(7-20)11(6-10)13(17,18)19;13-11(14,15)7-20(3-4-21)9-2-1-8(6-19)10(5-9)12(16,17)18/h2-3,6H,4-5,8H2,1H3;1-2,5,21H,3-4,7H2.
What are the key properties of 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 638.45 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 160873758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).